N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide

ID: ALA4436535

Chembl Id: CHEMBL4436535

PubChem CID: 91938075

Max Phase: Preclinical

Molecular Formula: C30H33ClN8O2

Molecular Weight: 573.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1

Standard InChI:  InChI=1S/C30H33ClN8O2/c1-39(2)14-6-11-27(40)35-21-12-13-26(32-16-21)29(41)36-19-7-5-8-20(15-19)37-30-34-18-24(31)28(38-30)23-17-33-25-10-4-3-9-22(23)25/h3-4,6,9-13,16-20,33H,5,7-8,14-15H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+/t19-,20+/m0/s1

Standard InChI Key:  WFWFIAFTMSUDNO-CHUTXNTCSA-N

Alternative Forms

1. Parent:

   

   ALA4436535

   N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 573.10

Molecular Weight (Monoisotopic): 572.2415

AlogP: 4.88

#Rotatable Bonds: 9

Polar Surface Area: 127.93

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.41

CX Basic pKa: 8.81

CX LogP: 3.82

CX LogD: 2.40

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -1.00

References

1. Sánchez-Martínez C, Lallena MJ, Sanfeliciano SG, de Dios A..  (2019)  Cyclin dependent kinase (CDK) inhibitors as anticancer drugs: Recent advances (2015-2019).,  29  (20): [PMID:31477350] [10.1016/j.bmcl.2019.126637]

2. Diab S, Yu M, Wang S..  (2020)  CDK7 Inhibitors in Cancer Therapy: The Sweet Smell of Success?,  63  (14): [PMID:32150405] [10.1021/acs.jmedchem.9b01985]

Source

Source(1):

• Scientific Literature